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Supervised by Ministry of Industry and Information Technology of The People's Republic of China Sponsored by Harbin Institute of Technology Editor-in-chief Yu Zhou ISSNISSN 1005-9113 CNCN 23-1378/T

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Related citation:Chunhui Cao,Jian Zhang,Chuanzheng Yang,Baojia Xia.Theoretic Diffraction Research on the Order-Disorder Effect of Transition Metal in Li(Ni1/3Co1/3Mn1/3)O2[J].Journal of Harbin Institute Of Technology(New Series),2018,25(6):78-89.DOI:10.11916/j.issn.1005-9113.17009.
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Theoretic Diffraction Research on the Order-Disorder Effect of Transition Metal in Li(Ni1/3Co1/3Mn1/3)O2
Chunhui Cao1,2, Jian Zhang1, Chuanzheng Yang1,Baojia Xia1
(1.Shanghai Institute of Microsystem of Information Technology, Shanghai 200050, China;2.University of Chinese Academy of Sciences, Beijing 100049, China)
Abstract:
After describing research status of super-structure for Li(Ni1/3Co1/3Mn1/3)O2, diffraction patterns of Li(Ni1/3Co1/3Mn1/3)O2 in different order parameters have been researched by Powder-cell program, including crystal structure, X-ray and neutron diffraction pattern, anomalous diffraction pattern and comparison of Ni Co Mn in different positions. The influence of order parameters on intensity of matrix and super-lattice diffraction lines has also been analyzed and the summarization and prospect have been made lastly.
关键词:  Li(Ni1/3Co1/3Mn1/3)O2  order-disorder  diffraction
DOI:10.11916/j.issn.1005-9113.17009
分类号:O721
Fund:
Descriptions in Chinese:
  

Li(Ni1/3Co1/3Mn1/3)O2的(3b)位有序-无序效应研究

曹春晖1,2, 张建1, 杨传铮1, 夏保佳1

(1.上海微系统与信息技术研究所,上海 200050;

2.中国科学院大学, 北京100049)

创新点说明:

提出了有序度的概念,通过理论模拟了过渡金属在3b位不同有序度下的衍射情况。

研究目的:

借助理论衍射研究镍钴锰在三元材料中的占位情况,为实际得到的衍射数据分析起指导作用。

研究方法和结果:

借助Powercell程序模拟不同结构下的衍射情况。结果表明:对于Li(Ni1/3Co1/3Mn1/3)O2,基体衍射线的强度不随有序度而变化,有序度增加时,超点阵衍射线强度增加,但是即使对于有序度最大时,超点阵线的相对强度只有0.225%和0.043%。

结论:

3b位的有序无序很难通过常规的衍射实验观测到,必须提高X射线源的强度才可能观测到。

关键词:Li(Ni1/3Co1/3Mn1/3)O2, 有序-无序,超结构,衍射

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